methyl 2-[[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate

C32H50N2O5S — CID 71691985

About methyl 2-[[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate

methyl 2-[[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate (PubChem CID 71691985) has the molecular formula C32H50N2O5S and a molecular weight of 574.83 g/mol. Its IUPAC name is methyl 2-[[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate
• PubChem CID: 71691985
• Molecular Formula: C32H50N2O5S
• Molecular Weight: 574.83 g/mol
• Exact Mass: 574.34
• IUPAC Name: methyl 2-[[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate
• SMILES: COC(=O)c1nc(NC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@]23C)sc1C(C)C
• InChI: InChI=1S/C32H50N2O5S/c1-17(2)28-27(29(38)39-6)34-30(40-28)33-26(37)12-7-18(3)22-10-11-23-21-9-8-19-15-20(35)13-14-31(19,4)24(21)16-25(36)32(22,23)5/h17-25,35-36H,7-16H2,1-6H3,(H,33,34,37)/t18-,19-,20-,21+,22-,23+,24+,25+,31+,32-/m1/s1
• InChIKey: CDGVAEWSECUOJI-ONVXSZQMSA-N
• XLogP: 6.40
• TPSA: 108.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.83
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate?

The IUPAC name of methyl 2-[[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate (CID 71691985) is methyl 2-[[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate.

What is the SMILES notation for methyl 2-[[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate?

The canonical SMILES for methyl 2-[[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate is COC(=O)c1nc(NC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@]23C)sc1C(C)C.

What is the InChIKey of methyl 2-[[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate?

The InChIKey is CDGVAEWSECUOJI-ONVXSZQMSA-N. The full InChI is InChI=1S/C32H50N2O5S/c1-17(2)28-27(29(38)39-6)34-30(40-28)33-26(37)12-7-18(3)22-10-11-23-21-9-8-19-15-20(35)13-14-31(19,4)24(21)16-25(36)32(22,23)5/h17-25,35-36H,7-16H2,1-6H3,(H,33,34,37)/t18-,19-,20-,21+,22-,23+,24+,25+,31+,32-/m1/s1.

What are the key properties of methyl 2-[[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate?

methyl 2-[[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate has a molecular weight of 574.83 g/mol, XLogP of 6.40, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 71691985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).